{"id":"https://openalex.org/W7225404552","doi":"https://doi.org/10.1021/acs.inorgchem.6c04731","title":"A Coupled Cluster Study of the Electronic Structure, Double Aromaticity, and \u03c0\u2013\u03c0 Stacking Interactions of a C8 Carbon Ring","display_name":"A Coupled Cluster Study of the Electronic Structure, Double Aromaticity, and \u03c0\u2013\u03c0 Stacking Interactions of a C8 Carbon Ring","publication_year":2026,"publication_date":"2026-11-06","ids":{"openalex":"https://openalex.org/W7225404552","doi":"https://doi.org/10.1021/acs.inorgchem.6c04731"},"language":"en","primary_location":{"id":"doi:10.1021/acs.inorgchem.6c04731","doi":"https://doi.org/10.1021/acs.inorgchem.6c04731","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.inorgchem.6c04731","pdf_url":null,"source":{"id":"https://openalex.org/S171072222","display_name":"Inorganic Chemistry","issn_l":"0020-1669","issn":["0020-1669","1520-510X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Inorganic Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5121493416","display_name":"xiao-han yin","orcid":"https://orcid.org/0009-0001-7818-6840","observed_orcids":["https://orcid.org/0009-0001-7818-6840"]},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao-han Yin","raw_affiliation_strings":["Jilin University , , ,"],"raw_orcid":"https://orcid.org/0009-0001-7818-6840","affiliations":[{"raw_affiliation_string":"Jilin University , , ,","institution_ids":["https://openalex.org/I194450716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015166166","display_name":"Yifan Yang","orcid":"https://orcid.org/0000-0002-4028-228X","observed_orcids":["https://orcid.org/0000-0002-4028-228X"]},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yi-Fan Yang","raw_affiliation_strings":["Jilin University , , ,"],"raw_orcid":"https://orcid.org/0000-0002-4028-228X","affiliations":[{"raw_affiliation_string":"Jilin University , , ,","institution_ids":["https://openalex.org/I194450716"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5041380913","display_name":"Zhong\u2010hua Cui","orcid":"https://orcid.org/0000-0002-0710-1774","observed_orcids":["https://orcid.org/0000-0002-0710-1774"]},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhong-Hua Cui","raw_affiliation_strings":["Jilin University , , ,"],"raw_orcid":"https://orcid.org/0000-0002-0710-1774","affiliations":[{"raw_affiliation_string":"Jilin University , , ,","institution_ids":["https://openalex.org/I194450716"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5015166166","https://openalex.org/A5041380913"],"corresponding_institution_ids":["https://openalex.org/I194450716"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9872999787330627,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.9872999787330627,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.005900000222027302,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.0020000000949949026,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/aromaticity","display_name":"aromaticity","score":0.4740000069141388},{"id":"https://openalex.org/keywords/antiaromaticity","display_name":"antiaromaticity","score":0.906000018119812},{"id":"https://openalex.org/keywords/double-aromaticity","display_name":"double aromaticity","score":0.765999972820282},{"id":"https://openalex.org/keywords/pi-pi-stacking","display_name":"\u03c0-\u03c0 stacking","score":0.8989999890327454},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.8360000252723694},{"id":"https://openalex.org/keywords/baird-s-rule","display_name":"Baird's rule","score":0.9259999990463257},{"id":"https://openalex.org/keywords/excited-states","display_name":"excited states","score":0.6639999747276306},{"id":"https://openalex.org/keywords/isomers","display_name":"isomers","score":0.5920000076293945},{"id":"https://openalex.org/keywords/coupled-cluster-theory","display_name":"coupled-cluster theory","score":0.3140000104904175}],"concepts":[{"id":"https://openalex.org/C55213715","wikidata":"https://www.wikidata.org/wiki/Q574842","display_name":"Antiaromaticity","level":4,"score":0.8867999911308289},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8841000199317932},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.8600000143051147},{"id":"https://openalex.org/C192386470","wikidata":"https://www.wikidata.org/wiki/Q210390","display_name":"Aromaticity","level":3,"score":0.8291000127792358},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.7271999716758728},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.6656000018119812},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.6449000239372253},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.6040999889373779},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5586000084877014},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.47450000047683716},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4684999883174896},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.454800009727478},{"id":"https://openalex.org/C20362734","wikidata":"https://www.wikidata.org/wiki/Q425083","display_name":"Annulene","level":2,"score":0.40529999136924744},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3930000066757202},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3905999958515167},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.38600000739097595},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.33410000801086426},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3237999975681305},{"id":"https://openalex.org/C2780861071","wikidata":"https://www.wikidata.org/wiki/Q1062934","display_name":"Character (mathematics)","level":2,"score":0.3183000087738037},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3133000135421753},{"id":"https://openalex.org/C41339378","wikidata":"https://www.wikidata.org/wiki/Q3720155","display_name":"Electronic effect","level":3,"score":0.29899999499320984},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.2930000126361847},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.2913999855518341},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.2831999957561493},{"id":"https://openalex.org/C206263279","wikidata":"https://www.wikidata.org/wiki/Q155368","display_name":"Alicyclic compound","level":2,"score":0.2639999985694885}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.inorgchem.6c04731","doi":"https://doi.org/10.1021/acs.inorgchem.6c04731","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.inorgchem.6c04731","pdf_url":null,"source":{"id":"https://openalex.org/S171072222","display_name":"Inorganic Chemistry","issn_l":"0020-1669","issn":["0020-1669","1520-510X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Inorganic Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W28713913","https://openalex.org/W1593486751","https://openalex.org/W1968757798","https://openalex.org/W1969021177","https://openalex.org/W1982985312","https://openalex.org/W2007756931","https://openalex.org/W2008651213","https://openalex.org/W2012458244","https://openalex.org/W2015620797","https://openalex.org/W2028064100","https://openalex.org/W2039869351","https://openalex.org/W2046232663","https://openalex.org/W2053337631","https://openalex.org/W2053884947","https://openalex.org/W2066481445","https://openalex.org/W2067718414","https://openalex.org/W2068096463","https://openalex.org/W2069006374","https://openalex.org/W2077411882","https://openalex.org/W2140976435","https://openalex.org/W2144079565","https://openalex.org/W2150697053","https://openalex.org/W2170596123","https://openalex.org/W2330263970","https://openalex.org/W2794492890","https://openalex.org/W2810264043","https://openalex.org/W2896158280","https://openalex.org/W2955949443","https://openalex.org/W2967738078","https://openalex.org/W3000480916","https://openalex.org/W3014746473","https://openalex.org/W3032777282","https://openalex.org/W3033607892","https://openalex.org/W3087003764","https://openalex.org/W3112063672","https://openalex.org/W3112110687","https://openalex.org/W3116958487","https://openalex.org/W3161865888","https://openalex.org/W3193988690","https://openalex.org/W4220694746","https://openalex.org/W4220909639","https://openalex.org/W4306248961","https://openalex.org/W4378549138","https://openalex.org/W4379056895","https://openalex.org/W4387935814","https://openalex.org/W4388641306","https://openalex.org/W4388857566","https://openalex.org/W4389132367","https://openalex.org/W4389235211","https://openalex.org/W4391115961","https://openalex.org/W4391574240","https://openalex.org/W4396780101","https://openalex.org/W4402205514","https://openalex.org/W4407178642","https://openalex.org/W4409370374","https://openalex.org/W4413139141"],"related_works":["https://openalex.org/W7169552719","https://openalex.org/W4405379882","https://openalex.org/W2099021903","https://openalex.org/W4411536505","https://openalex.org/W2167933415","https://openalex.org/W3021578995","https://openalex.org/W4323528099","https://openalex.org/W7160215169","https://openalex.org/W2343284615","https://openalex.org/W2114385796"],"abstract_inverted_index":{"Abstract":[0],"Recent":[1],"experimental":[2],"advances":[3],"in":[4,16,68,123,157,179],"the":[5,30,38,74,113,125,150,165,175],"synthesis":[6],"and":[7,20,59,65,82,99,155,160,168],"characterization":[8],"of":[9,29,33,37,144,172,177],"carbon":[10,158],"rings":[11,159],"have":[12],"stimulated":[13],"renewed":[14],"interest":[15],"their":[17],"unusual":[18],"structures":[19,32],"electronic":[21,31,166],"properties.":[22],"Here,":[23],"we":[24],"provide":[25,161],"a":[26,49,93,118,137],"detailed":[27],"analysis":[28],"three":[34],"low-lying":[35],"isomers":[36],"C8":[39,114],"ring":[40,115],"using":[41],"high-level":[42],"coupled-cluster":[43],"methods.":[44],"The":[45,88],"ground-state":[46],"minimum":[47,91],"is":[48],"singlet":[50,75],"polyynic":[51],"structure":[52,78,95,167],"with":[53,109,136],"C4h":[54],"symmetry,":[55],"featuring":[56],"alternating":[57],"single":[58],"triple":[60],"bonds.":[61],"It":[62],"possesses":[63],"\u03c3-":[64,80,154],"\u03c0-antiaromaticity,":[66,83],"resulting":[67],"overall":[69,105],"antiaromatic":[70],"character.":[71],"In":[72],"contrast,":[73],"D4d":[76],"crown-shaped":[77],"exhibits":[79],"aromaticity":[81,178],"leading":[84],"to":[85,103,129],"net":[86],"antiaromaticity.":[87],"triplet":[89],"D4h":[90],"adopts":[92],"cumulenic":[94],"characterized":[96],"by":[97],"\u03c3-antiaromaticity":[98],"\u03c0-aromaticity,":[100],"giving":[101],"rise":[102,128],"an":[104],"aromatic":[106],"character":[107],"consistent":[108],"Baird\u2019s":[110],"rule.":[111],"Furthermore,":[112],"readily":[116],"forms":[117],"stable":[119],"\u03c0\u2013\u03c0":[120,169],"stacked":[121],"structure,":[122],"which":[124],"interactions":[126,171],"give":[127],"four":[130],"nondegenerate":[131],"excited":[132,139],"states":[133],"that":[134],"correlate":[135],"monomer":[138],"state,":[140],"forming":[141],"two":[142],"pairs":[143],"near-degenerate":[145],"states.":[146],"These":[147],"results":[148],"reveal":[149],"intricate":[151],"interplay":[152],"between":[153],"\u03c0-aromaticity":[156],"further":[162],"insights":[163],"into":[164],"stacking":[170],"C8,":[173],"highlighting":[174],"complexity":[176],"carbon-based":[180],"molecular":[181],"systems.":[182]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-11-07T00:00:00"}
